N-[[4-(5-bromopyrimidin-2-yl)oxy-3-(methylsulfanylmethyl)phenyl]carbamoyl]-2-(dimethylamino)benzamide

C22H22BrN5O3S — CID 24834296

IUPACN-[[4-(5-bromopyrimidin-2-yl)oxy-3-(methylsulfanylmethyl)phenyl]carbamoyl]-2-(dimethylamino)benzamide
SMILESCSCc1cc(NC(=O)NC(=O)c2ccccc2N(C)C)ccc1Oc1ncc(Br)cn1
InChIInChI=1S/C22H22BrN5O3S/c1-28(2)18-7-5-4-6-17(18)20(29)27-21(30)26-16-8-9-19(14(10-16)13-32-3)31-22-24-11-15(23)12-25-22/h4-12H,13H2,1-3H3,(H2,26,27,29,30)
InChIKeyUJTQZIWAPYPIPY-UHFFFAOYSA-N
MW516.42 g/mol
LogP4.92
Rot. Bonds7

About N-[[4-(5-bromopyrimidin-2-yl)oxy-3-(methylsulfanylmethyl)phenyl]carbamoyl]-2-(dimethylamino)benzamide

N-[[4-(5-bromopyrimidin-2-yl)oxy-3-(methylsulfanylmethyl)phenyl]carbamoyl]-2-(dimethylamino)benzamide (PubChem CID 24834296) has the molecular formula C22H22BrN5O3S and a molecular weight of 516.42 g/mol. Its IUPAC name is N-[[4-(5-bromopyrimidin-2-yl)oxy-3-(methylsulfanylmethyl)phenyl]carbamoyl]-2-(dimethylamino)benzamide.

Molecular Properties

Compound NameN-[[4-(5-bromopyrimidin-2-yl)oxy-3-(methylsulfanylmethyl)phenyl]carbamoyl]-2-(dimethylamino)benzamide
PubChem CID24834296
Molecular FormulaC22H22BrN5O3S
Molecular Weight516.42 g/mol
Exact Mass515.06
IUPAC NameN-[[4-(5-bromopyrimidin-2-yl)oxy-3-(methylsulfanylmethyl)phenyl]carbamoyl]-2-(dimethylamino)benzamide
SMILESCSCc1cc(NC(=O)NC(=O)c2ccccc2N(C)C)ccc1Oc1ncc(Br)cn1
InChIInChI=1S/C22H22BrN5O3S/c1-28(2)18-7-5-4-6-17(18)20(29)27-21(30)26-16-8-9-19(14(10-16)13-32-3)31-22-24-11-15(23)12-25-22/h4-12H,13H2,1-3H3,(H2,26,27,29,30)
InChIKeyUJTQZIWAPYPIPY-UHFFFAOYSA-N
XLogP4.92
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.42
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[4-(5-bromopyrimidin-2-yl)oxy-3-nitrophenyl]carbamoyl]-2-(dimethylamino)benzamide
CID 24834297
2-[(2-amino-4-methylsulfanylbutanoyl)amino]-N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]benzamide
CID 85237264
N-[[4-(5-chloropyrimidin-2-yl)oxy-3-methylphenyl]carbamoyl]-2-(diethylamino)benzamide
CID 19900376
2-(2-aminopropanoylamino)-N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]benzamide
CID 15295814
2-[[3-(5-chloropyrimidin-2-yl)oxy-4-ethylphenyl]carbamoylcarbamoyl]-N-hydroxybenzeneamine oxide
CID 21141269
2-[[4-(5-chloropyrimidin-2-yl)oxy-3-methylphenyl]carbamoylcarbamoyl]-N-hydroxybenzeneamine oxide
CID 21141267
1-(2-aminophenyl)-3-[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]urea
CID 129194170
N-[[4-(5-bromopyrimidin-2-yl)oxy-3-chlorophenyl]carbamoyl]-2,6-dinitrobenzamide
CID 15721590
2-chloro-N-[[3-chloro-4-[(3,5-dichloro-2-pyridinyl)oxy]phenyl]carbamoyl]benzamide
CID 70629375
2-chloro-N-[[4-[(3-chloro-5-methyl-2-pyridinyl)oxy]-3-methylphenyl]carbamoyl]benzamide
CID 19072978
2-amino-N-[(3-methyl-4-pyrazin-2-yloxyphenyl)carbamoyl]benzamide
CID 129188553
N-[(3,4-dichlorophenyl)carbamoyl]-2-methoxybenzamide
CID 19796862

Frequently Asked Questions

What is the IUPAC name of N-[[4-(5-bromopyrimidin-2-yl)oxy-3-(methylsulfanylmethyl)phenyl]carbamoyl]-2-(dimethylamino)benzamide?
The IUPAC name of N-[[4-(5-bromopyrimidin-2-yl)oxy-3-(methylsulfanylmethyl)phenyl]carbamoyl]-2-(dimethylamino)benzamide (CID 24834296) is N-[[4-(5-bromopyrimidin-2-yl)oxy-3-(methylsulfanylmethyl)phenyl]carbamoyl]-2-(dimethylamino)benzamide.
What is the SMILES notation for N-[[4-(5-bromopyrimidin-2-yl)oxy-3-(methylsulfanylmethyl)phenyl]carbamoyl]-2-(dimethylamino)benzamide?
The canonical SMILES for N-[[4-(5-bromopyrimidin-2-yl)oxy-3-(methylsulfanylmethyl)phenyl]carbamoyl]-2-(dimethylamino)benzamide is CSCc1cc(NC(=O)NC(=O)c2ccccc2N(C)C)ccc1Oc1ncc(Br)cn1.
What is the InChIKey of N-[[4-(5-bromopyrimidin-2-yl)oxy-3-(methylsulfanylmethyl)phenyl]carbamoyl]-2-(dimethylamino)benzamide?
The InChIKey is UJTQZIWAPYPIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN5O3S/c1-28(2)18-7-5-4-6-17(18)20(29)27-21(30)26-16-8-9-19(14(10-16)13-32-3)31-22-24-11-15(23)12-25-22/h4-12H,13H2,1-3H3,(H2,26,27,29,30).
What are the key properties of N-[[4-(5-bromopyrimidin-2-yl)oxy-3-(methylsulfanylmethyl)phenyl]carbamoyl]-2-(dimethylamino)benzamide?
N-[[4-(5-bromopyrimidin-2-yl)oxy-3-(methylsulfanylmethyl)phenyl]carbamoyl]-2-(dimethylamino)benzamide has a molecular weight of 516.42 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(5-bromopyrimidin-2-yl)oxy-3-(methylsulfanylmethyl)phenyl]carbamoyl]-2-(dimethylamino)benzamide is sourced from PubChem (CID 24834296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).